N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase ID: 223895
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: c12ccn(c1cccc2C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1cccc3c1ccn3C)c[nH]2
• InChI: InChI=1S/C20H18ClN3O/c1-24-10-8-15-16(3-2-4-19(15)24)20(25)22-9-7-13-12-23-18-6-5-14(21)11-17(13)18/h2-6,8,10-12,23H,7,9H2,1H3,(H,22,25)
• InChIKey: DNAVRBBJWHDMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methylindole-4-carboxamide

Database IDs

• PubChem SID: 164279805
• PubChem CID: 49652576

CALCULATED PROPERTIES

• Acid pKa: 15.2519655
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.085941
• LogD (pH = 7.4): 4.0859413
• Log P: 4.0859413
• Molar Refractivity: 101.2752 cm^3
• Polarizability: 40.504486 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds